2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide

C26H47NO2 — CID 123399533

IUPAC2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide
SMILESC=C(C)C(=O)NC(CCCCCCCCCCCCCCCCC)C(=C=O)CC
InChIInChI=1S/C26H47NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(24(6-2)22-28)27-26(29)23(3)4/h25H,3,5-21H2,1-2,4H3,(H,27,29)
InChIKeySZLDVOPKRQTXPO-UHFFFAOYSA-N
MW405.67 g/mol
LogP7.48
Rot. Bonds20

About 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide

2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide (PubChem CID 123399533) has the molecular formula C26H47NO2 and a molecular weight of 405.67 g/mol. Its IUPAC name is 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide
PubChem CID123399533
Molecular FormulaC26H47NO2
Molecular Weight405.67 g/mol
Exact Mass405.36
IUPAC Name2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide
SMILESC=C(C)C(=O)NC(CCCCCCCCCCCCCCCCC)C(=C=O)CC
InChIInChI=1S/C26H47NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(24(6-2)22-28)27-26(29)23(3)4/h25H,3,5-21H2,1-2,4H3,(H,27,29)
InChIKeySZLDVOPKRQTXPO-UHFFFAOYSA-N
XLogP7.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-octan-2-ylprop-2-enamide
CID 54184108
2-methyl-N-tetradecan-2-ylprop-2-enamide
CID 91551786
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630
2-methyl-N-[9-(2-methylprop-2-enoylamino)dodecan-4-yl]prop-2-enamide
CID 175297760
2-(2-methylprop-2-enoylamino)decane-1-sulfonic acid
CID 87948398
N-[2,5-bis[2-(4-cyanophenyl)ethynyl]phenyl]-2-(2-methylprop-2-enoylamino)dodecanamide
CID 58721243
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
N-[1-(dodecylamino)propyl]-2-methylprop-2-enamide
CID 174981821
2-acetamidotetracosanoic acid
CID 13224380
3-methyloctadecan-2-one
CID 89177698
3-methyltridecan-2-one
CID 58341645
3-methylundecan-2-one
CID 12634600

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide (CID 123399533) is 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide is C=C(C)C(=O)NC(CCCCCCCCCCCCCCCCC)C(=C=O)CC.
What is the InChIKey of 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide?
The InChIKey is SZLDVOPKRQTXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(24(6-2)22-28)27-26(29)23(3)4/h25H,3,5-21H2,1-2,4H3,(H,27,29).
What are the key properties of 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide?
2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide has a molecular weight of 405.67 g/mol, XLogP of 7.48, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(oxomethylidene)henicosan-4-yl]prop-2-enamide is sourced from PubChem (CID 123399533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).